1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea

C15H16ClN3O4S — CID 8563965

IUPAC1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)NCCCOCc2ccco2)c1
InChIInChI=1S/C15H16ClN3O4S/c16-13-5-4-11(19(20)21)9-14(13)18-15(24)17-6-2-7-22-10-12-3-1-8-23-12/h1,3-5,8-9H,2,6-7,10H2,(H2,17,18,24)
InChIKeyVWNBXHBFECISHZ-UHFFFAOYSA-N
MW369.83 g/mol
LogP3.73
Rot. Bonds8

About 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea

1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea (PubChem CID 8563965) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea
PubChem CID8563965
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)NCCCOCc2ccco2)c1
InChIInChI=1S/C15H16ClN3O4S/c16-13-5-4-11(19(20)21)9-14(13)18-15(24)17-6-2-7-22-10-12-3-1-8-23-12/h1,3-5,8-9H,2,6-7,10H2,(H2,17,18,24)
InChIKeyVWNBXHBFECISHZ-UHFFFAOYSA-N
XLogP3.73
TPSA89.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
1-(4-chloro-3-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 51115154
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 87010348
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea
CID 9283923
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 108506355
2,6-dichloro-N-[3-(furan-2-ylmethoxy)propyl]pyridine-4-carboxamide
CID 60706210
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
1-(2-chloro-5-nitrophenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 7942423
1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881637

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea (CID 8563965) is 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea is O=[N+]([O-])c1ccc(Cl)c(NC(=S)NCCCOCc2ccco2)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea?
The InChIKey is VWNBXHBFECISHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c16-13-5-4-11(19(20)21)9-14(13)18-15(24)17-6-2-7-22-10-12-3-1-8-23-12/h1,3-5,8-9H,2,6-7,10H2,(H2,17,18,24).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea has a molecular weight of 369.83 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea is sourced from PubChem (CID 8563965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).